MMsINC Database Search


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MMsINC code: MMs02303491

Type: Neutral
Formula: C₉H₁₁N₂O+

SMILES:

O=C(N)c1ccc[n+](c1)CC=C

InChI:

InChI=1/C9H10N2O/c1-2-5-11-6-3-4-8(7-11)9(10)12/h2-4,6-7H,1,5H2,(H-,10,12)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3073 kcal/mol

Physical Properties
Molecular Weight: 163.2 g/mol	logS: -0.74471	SlogP: 0.5254	Reactive groups: 0

Topological Properties
Globularity: 0.0687162	Sterimol/B1: 2.39335	Sterimol/B2: 2.98984	Sterimol/B3: 3.53209
Sterimol/B4: 5.81778	Sterimol/L: 11.3416

Surface and Volume Properties
Accessible surface: 370.335	Positive charged surface: 243.125	Negative charged surface: 127.21	Volume: 165.625
Hydrophobic surface: 183.357	Hydrophilic surface: 186.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.